▎ 摘　　要

Interaction between nitrogen-substituted graphene-like compounds and hydrogen was investigated using ab initio molecular orbital methods to assess hydrogen storage. We adopted coronene as a model molecule for fragmented graphene-like carbon materials and compared the chemisorption energies of hydrogen on pure and N-substituted coronens by changing nitrogen positions. Among the assumed 19 N-substituted models with different substitution sites, three representative models were selected and closely examined to reveal the dependences on both nitrogen-substitution and hydrogen-adsorption positions. Optimized structures of the chemisorbed products are largely stabilized by N-substitution at a certain position. Positive or negative energy gain was apparent depending on both substituted sites of N and adsorbing position of H-2. The results suggest that it is possible to improve hydrogen storage properties of graphene-like materials by N-substitution.